3-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-phenyl-1,2-oxazole

• ChemBase ID: 493408
• Molecular Formular: C21H16ClN3O2
• Molecular Mass: 377.82364
• Monoisotopic Mass: 377.09310445
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)c1noc(c1)c1ccccc1)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H16ClN3O2/c22-14-6-7-17-15(10-14)16-12-25(9-8-18(16)23-17)21(26)19-11-20(27-24-19)13-4-2-1-3-5-13/h1-7,10-11,23H,8-9,12H2
• InChIKey: FLZCWPQVLGOBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-phenyl-1,2-oxazole
• IUPAC Traditional name: 3-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-phenyl-1,2-oxazole
• Synonyms: 8-chloro-2-[(5-phenyl-3-isoxazolyl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7473283
• LogD (pH = 7.4): 3.7473283
• Log P: 3.7473285
• Molar Refractivity: 104.8149 cm^3
• Polarizability: 41.5631 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.34
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2